3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide

C28H27N3O3S2 — CID 150028745

IUPAC3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide
SMILESO=C(Nc1cc2ccc3scnc3c2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C28H27N3O3S2/c32-28(30-25-17-21-7-8-24-26(27(21)36-25)29-18-35-24)22-15-19-5-1-2-6-20(19)16-23(22)34-12-4-3-9-31-10-13-33-14-11-31/h1-2,5-8,15-18H,3-4,9-14H2,(H,30,32)
InChIKeyDGULOPPXGLNNPH-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.41
Rot. Bonds8

About 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide

3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide (PubChem CID 150028745) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide
PubChem CID150028745
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC Name3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide
SMILESO=C(Nc1cc2ccc3scnc3c2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C28H27N3O3S2/c32-28(30-25-17-21-7-8-24-26(27(21)36-25)29-18-35-24)22-15-19-5-1-2-6-20(19)16-23(22)34-12-4-3-9-31-10-13-33-14-11-31/h1-2,5-8,15-18H,3-4,9-14H2,(H,30,32)
InChIKeyDGULOPPXGLNNPH-UHFFFAOYSA-N
XLogP6.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 146346240
N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146346198
3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 17462757
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide
CID 146421258
4-[4-(1-benzothiophen-6-yloxy)butyl]morpholine
CID 153402706
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 43999535
1-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146346236
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
1-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 153402720
4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide
CID 123658385

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide?
The IUPAC name of 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide (CID 150028745) is 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide.
What is the SMILES notation for 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide?
The canonical SMILES for 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide is O=C(Nc1cc2ccc3scnc3c2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1.
What is the InChIKey of 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide?
The InChIKey is DGULOPPXGLNNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c32-28(30-25-17-21-7-8-24-26(27(21)36-25)29-18-35-24)22-15-19-5-1-2-6-20(19)16-23(22)34-12-4-3-9-31-10-13-33-14-11-31/h1-2,5-8,15-18H,3-4,9-14H2,(H,30,32).
What are the key properties of 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide?
3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide has a molecular weight of 517.68 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 150028745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).